(3aR,4R,5R,6aS)-5-hydroxy-4-[3-(oxan-2-yloxy)dec-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C22H36O5 — CID 70179407

IUPAC(3aR,4R,5R,6aS)-5-hydroxy-4-[3-(oxan-2-yloxy)dec-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCCCCC(C=C[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O)OC1CCCCO1
InChIInChI=1S/C22H36O5/c1-2-3-4-5-6-9-16(26-22-10-7-8-13-25-22)11-12-17-18-14-21(24)27-20(18)15-19(17)23/h11-12,16-20,22-23H,2-10,13-15H2,1H3/t16?,17-,18-,19-,20+,22?/m1/s1
InChIKeyMHYNLDCHLDNXKI-MRLCMJBESA-N
MW380.53 g/mol
LogP4.13
Rot. Bonds10

About (3aR,4R,5R,6aS)-5-hydroxy-4-[3-(oxan-2-yloxy)dec-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,5R,6aS)-5-hydroxy-4-[3-(oxan-2-yloxy)dec-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 70179407) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-5-hydroxy-4-[3-(oxan-2-yloxy)dec-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-5-hydroxy-4-[3-(oxan-2-yloxy)dec-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID70179407
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name(3aR,4R,5R,6aS)-5-hydroxy-4-[3-(oxan-2-yloxy)dec-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCCCCC(C=C[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O)OC1CCCCO1
InChIInChI=1S/C22H36O5/c1-2-3-4-5-6-9-16(26-22-10-7-8-13-25-22)11-12-17-18-14-21(24)27-20(18)15-19(17)23/h11-12,16-20,22-23H,2-10,13-15H2,1H3/t16?,17-,18-,19-,20+,22?/m1/s1
InChIKeyMHYNLDCHLDNXKI-MRLCMJBESA-N
XLogP4.13
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aR,4R,5R,6aS)-5-hydroxy-4-[3-(oxan-2-yloxy)dec-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Related Compounds

(5R,6R)-6-(oxan-2-yloxy)-5-[3-(oxan-2-yloxy)oct-1-enyl]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-one
CID 56634740
(3aR,4R,5R,6aS)-4-[(E,3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 71463687
(3aR,4R,5R,6aS)-4-[(E,3S,5S)-5-methyl-3-[(2R)-oxan-2-yl]oxynon-1-enyl]-5-[(2R)-oxan-2-yl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 86332214
(3aS,4S,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 124762356
(3aR,4R,5R)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59046269
(3aR,4R,5R,6aS)-4-[(3R,4R)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70358135
4-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70524828
(3S,3aS,4R,5R,6aS)-3-fluoro-4-(oxan-2-yloxy)-5-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 57160708
(2E)-2-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol
CID 10322132
2-[(E,4R)-dodec-2-en-4-yl]oxyoxane
CID 102392946
(1R,3R,4R)-2-methylidene-4-(oxan-2-yloxy)-3-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-ol
CID 57290182
(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(3R)-4,4,7-trimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 56625627

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-5-hydroxy-4-[3-(oxan-2-yloxy)dec-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-5-hydroxy-4-[3-(oxan-2-yloxy)dec-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 70179407) is (3aR,4R,5R,6aS)-5-hydroxy-4-[3-(oxan-2-yloxy)dec-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-5-hydroxy-4-[3-(oxan-2-yloxy)dec-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-5-hydroxy-4-[3-(oxan-2-yloxy)dec-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCCCCC(C=C[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O)OC1CCCCO1.
What is the InChIKey of (3aR,4R,5R,6aS)-5-hydroxy-4-[3-(oxan-2-yloxy)dec-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is MHYNLDCHLDNXKI-MRLCMJBESA-N. The full InChI is InChI=1S/C22H36O5/c1-2-3-4-5-6-9-16(26-22-10-7-8-13-25-22)11-12-17-18-14-21(24)27-20(18)15-19(17)23/h11-12,16-20,22-23H,2-10,13-15H2,1H3/t16?,17-,18-,19-,20+,22?/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-5-hydroxy-4-[3-(oxan-2-yloxy)dec-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-5-hydroxy-4-[3-(oxan-2-yloxy)dec-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 380.53 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-5-hydroxy-4-[3-(oxan-2-yloxy)dec-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 70179407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).